1-[(3,4-dimethoxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea

C14H21N3O3S2 — CID 8625064

IUPAC1-[(3,4-dimethoxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea
SMILESCOc1ccc(C(=O)NNC(=S)NCCCSC)cc1OC
InChIInChI=1S/C14H21N3O3S2/c1-19-11-6-5-10(9-12(11)20-2)13(18)16-17-14(21)15-7-4-8-22-3/h5-6,9H,4,7-8H2,1-3H3,(H,16,18)(H2,15,17,21)
InChIKeyWJHFXMDCGQYDTE-UHFFFAOYSA-N
MW343.47 g/mol
LogP1.57
Rot. Bonds7

About 1-[(3,4-dimethoxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea

1-[(3,4-dimethoxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 8625064) has the molecular formula C14H21N3O3S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[(3,4-dimethoxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dimethoxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea
PubChem CID8625064
Molecular FormulaC14H21N3O3S2
Molecular Weight343.47 g/mol
Exact Mass343.10
IUPAC Name1-[(3,4-dimethoxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea
SMILESCOc1ccc(C(=O)NNC(=S)NCCCSC)cc1OC
InChIInChI=1S/C14H21N3O3S2/c1-19-11-6-5-10(9-12(11)20-2)13(18)16-17-14(21)15-7-4-8-22-3/h5-6,9H,4,7-8H2,1-3H3,(H,16,18)(H2,15,17,21)
InChIKeyWJHFXMDCGQYDTE-UHFFFAOYSA-N
XLogP1.57
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8788698
3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822911
1-[(4-ethoxy-3-methoxybenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8787889
methyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate
CID 7943104
1-[(2-hydroxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea
CID 7943517
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
3-[2-methoxy-5-(3-methylsulfanylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996666
3,4-dimethoxy-N'-propanoylbenzohydrazide
CID 785401
3,4-dimethoxy-N-octadecylbenzamide
CID 20530777
1-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8654744
N-[3-(3,4-dimethoxyphenyl)propyl]-3,4-dimethoxybenzamide
CID 14118389
N'-(3,4-dimethoxybenzoyl)-2,6-dimethoxybenzohydrazide
CID 1210380

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-[(3,4-dimethoxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea (CID 8625064) is 1-[(3,4-dimethoxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-[(3,4-dimethoxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-[(3,4-dimethoxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea is COc1ccc(C(=O)NNC(=S)NCCCSC)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is WJHFXMDCGQYDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S2/c1-19-11-6-5-10(9-12(11)20-2)13(18)16-17-14(21)15-7-4-8-22-3/h5-6,9H,4,7-8H2,1-3H3,(H,16,18)(H2,15,17,21).
What are the key properties of 1-[(3,4-dimethoxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea?
1-[(3,4-dimethoxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 343.47 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 8625064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).