[[5-cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea

C18H18N6O3S2 — CID 87057445

IUPAC[[5-cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea
SMILESC#CCSc1nc(NNC(N)=S)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C18H18N6O3S2/c1-5-6-29-18-21-14(11(9-19)16(22-18)23-24-17(20)28)10-7-12(25-2)15(27-4)13(8-10)26-3/h1,7-8H,6H2,2-4H3,(H3,20,24,28)(H,21,22,23)
InChIKeyQSJWHWXROPOHCT-UHFFFAOYSA-N
MW430.52 g/mol
LogP1.93
Rot. Bonds8

About [[5-cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea

[[5-cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea (PubChem CID 87057445) has the molecular formula C18H18N6O3S2 and a molecular weight of 430.52 g/mol. Its IUPAC name is [[5-cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea.

Molecular Properties

Compound Name[[5-cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea
PubChem CID87057445
Molecular FormulaC18H18N6O3S2
Molecular Weight430.52 g/mol
Exact Mass430.09
IUPAC Name[[5-cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea
SMILESC#CCSc1nc(NNC(N)=S)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C18H18N6O3S2/c1-5-6-29-18-21-14(11(9-19)16(22-18)23-24-17(20)28)10-7-12(25-2)15(27-4)13(8-10)26-3/h1,7-8H,6H2,2-4H3,(H3,20,24,28)(H,21,22,23)
InChIKeyQSJWHWXROPOHCT-UHFFFAOYSA-N
XLogP1.93
TPSA127.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [[5-cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea with MolForge

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Related Compounds

4-(1-Methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155519438
2-Amino-4-phenyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166626065
4-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155521023
2-Prop-2-ynylsulfanyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155538332
4-[1-[2-(Dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155549675
4-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155551673
4-(5-Aminothiophen-2-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155557954
4-Chloro-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 87057353
[[5-Cyano-6-(3-methoxyphenyl)-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]thiourea
CID 87057537
2-prop-2-ynylsulfanyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155558063
4-(4-Methoxyanilino)-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 118733316
2-Prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)anilino]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 118733317

Frequently Asked Questions

What is the IUPAC name of [[5-cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea?
The IUPAC name of [[5-cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea (CID 87057445) is [[5-cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea.
What is the SMILES notation for [[5-cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea?
The canonical SMILES for [[5-cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea is C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1.
What is the InChIKey of [[5-cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea?
The InChIKey is QSJWHWXROPOHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S2/c1-5-6-29-18-21-14(11(9-19)16(22-18)23-24-17(20)28)10-7-12(25-2)15(27-4)13(8-10)26-3/h1,7-8H,6H2,2-4H3,(H3,20,24,28)(H,21,22,23).
What are the key properties of [[5-cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea?
[[5-cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea has a molecular weight of 430.52 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-cyano-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]thiourea is sourced from PubChem (CID 87057445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).