1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-prop-2-enylthiourea

C15H23N5S — CID 100780539

IUPAC1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(C)cc(N2CCCCCC2)n1
InChIInChI=1S/C15H23N5S/c1-3-8-16-15(21)19-14-17-12(2)11-13(18-14)20-9-6-4-5-7-10-20/h3,11H,1,4-10H2,2H3,(H2,16,17,18,19,21)
InChIKeyDKWQFTMGJNMBLD-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.64
Rot. Bonds4

About 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-prop-2-enylthiourea

1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-prop-2-enylthiourea (PubChem CID 100780539) has the molecular formula C15H23N5S and a molecular weight of 305.45 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-prop-2-enylthiourea
PubChem CID100780539
Molecular FormulaC15H23N5S
Molecular Weight305.45 g/mol
Exact Mass305.17
IUPAC Name1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(C)cc(N2CCCCCC2)n1
InChIInChI=1S/C15H23N5S/c1-3-8-16-15(21)19-14-17-12(2)11-13(18-14)20-9-6-4-5-7-10-20/h3,11H,1,4-10H2,2H3,(H2,16,17,18,19,21)
InChIKeyDKWQFTMGJNMBLD-UHFFFAOYSA-N
XLogP2.64
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-prop-2-enylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 133253372
1-(4,6-dimethylpyrimidin-2-yl)-3-prop-2-enylthiourea
CID 4997236
1-[6-[(3R)-3-methylpiperidin-1-yl]-4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 125045830
1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780402
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791095
1-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)-3-prop-2-enylthiourea
CID 100780232
1-[(4-methylphenyl)methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100782630
1-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)-3-propylthiourea
CID 100774538
1-[4-(3-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 133252594
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197448
1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776970
1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780611

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-prop-2-enylthiourea (CID 100780539) is 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1nc(C)cc(N2CCCCCC2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-prop-2-enylthiourea?
The InChIKey is DKWQFTMGJNMBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5S/c1-3-8-16-15(21)19-14-17-12(2)11-13(18-14)20-9-6-4-5-7-10-20/h3,11H,1,4-10H2,2H3,(H2,16,17,18,19,21).
What are the key properties of 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-prop-2-enylthiourea?
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-prop-2-enylthiourea has a molecular weight of 305.45 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-prop-2-enylthiourea is sourced from PubChem (CID 100780539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).