1-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

C13H18IN3OS — CID 9175613

IUPAC1-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)N/N=C(/C)c1ccc(I)cc1
InChIInChI=1S/C13H18IN3OS/c1-9(8-18-3)15-13(19)17-16-10(2)11-4-6-12(14)7-5-11/h4-7,9H,8H2,1-3H3,(H2,15,17,19)/b16-10-/t9-/m1/s1
InChIKeyOYQXSAZGBYCRQM-UIOUTNAGSA-N
MW391.28 g/mol
LogP2.51
Rot. Bonds5

About 1-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

1-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (PubChem CID 9175613) has the molecular formula C13H18IN3OS and a molecular weight of 391.28 g/mol. Its IUPAC name is 1-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
PubChem CID9175613
Molecular FormulaC13H18IN3OS
Molecular Weight391.28 g/mol
Exact Mass391.02
IUPAC Name1-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)N/N=C(/C)c1ccc(I)cc1
InChIInChI=1S/C13H18IN3OS/c1-9(8-18-3)15-13(19)17-16-10(2)11-4-6-12(14)7-5-11/h4-7,9H,8H2,1-3H3,(H2,15,17,19)/b16-10-/t9-/m1/s1
InChIKeyOYQXSAZGBYCRQM-UIOUTNAGSA-N
XLogP2.51
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176051
1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175980
2-[4-[(Z)-N-[[(2S)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenoxy]-N,N-dimethylacetamide
CID 9175654
1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-(1-methoxypropan-2-yl)thiourea
CID 126816390
1-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175665
[(Z)-1-(4-iodophenyl)ethylideneamino]thiourea
CID 103600904
1-[1-(4-methylphenyl)ethylideneamino]-3-propan-2-ylthiourea
CID 3526118
1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175722
N-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide
CID 135784671
1-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175726
1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 6038171
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784660

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (CID 9175613) is 1-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is COC[C@@H](C)NC(=S)N/N=C(/C)c1ccc(I)cc1.
What is the InChIKey of 1-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The InChIKey is OYQXSAZGBYCRQM-UIOUTNAGSA-N. The full InChI is InChI=1S/C13H18IN3OS/c1-9(8-18-3)15-13(19)17-16-10(2)11-4-6-12(14)7-5-11/h4-7,9H,8H2,1-3H3,(H2,15,17,19)/b16-10-/t9-/m1/s1.
What are the key properties of 1-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
1-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea has a molecular weight of 391.28 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9175613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).