1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea

C14H18ClN3O3S — CID 17373498

IUPAC1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=S)NCC1CCCO1
InChIInChI=1S/C14H18ClN3O3S/c1-20-12-5-4-9(15)7-11(12)13(19)17-18-14(22)16-8-10-3-2-6-21-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,17,19)(H2,16,18,22)
InChIKeySUWJIZMCSHFBAF-UHFFFAOYSA-N
MW343.84 g/mol
LogP1.64
Rot. Bonds4

About 1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea

1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 17373498) has the molecular formula C14H18ClN3O3S and a molecular weight of 343.84 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID17373498
Molecular FormulaC14H18ClN3O3S
Molecular Weight343.84 g/mol
Exact Mass343.08
IUPAC Name1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=S)NCC1CCCO1
InChIInChI=1S/C14H18ClN3O3S/c1-20-12-5-4-9(15)7-11(12)13(19)17-18-14(22)16-8-10-3-2-6-21-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,17,19)(H2,16,18,22)
InChIKeySUWJIZMCSHFBAF-UHFFFAOYSA-N
XLogP1.64
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8826433
1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47102501
5-chloro-2-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 17297293
1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7470120
3-chloro-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7426624
1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19677559
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40647452
1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8728826
1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 27000622
1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8728831
5-chloro-2-methoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 44956752

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea (CID 17373498) is 1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea is COc1ccc(Cl)cc1C(=O)NNC(=S)NCC1CCCO1.
What is the InChIKey of 1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is SUWJIZMCSHFBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3S/c1-20-12-5-4-9(15)7-11(12)13(19)17-18-14(22)16-8-10-3-2-6-21-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,17,19)(H2,16,18,22).
What are the key properties of 1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 343.84 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 17373498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).