1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea

C16H25N3O3S2 — CID 8788698

IUPAC1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea
SMILESCOc1cc(C(=O)NNC(=S)NCCCSC)ccc1OC(C)C
InChIInChI=1S/C16H25N3O3S2/c1-11(2)22-13-7-6-12(10-14(13)21-3)15(20)18-19-16(23)17-8-5-9-24-4/h6-7,10-11H,5,8-9H2,1-4H3,(H,18,20)(H2,17,19,23)
InChIKeyFPMYSJMPEZGNEK-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.34
Rot. Bonds8

About 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea

1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 8788698) has the molecular formula C16H25N3O3S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea
PubChem CID8788698
Molecular FormulaC16H25N3O3S2
Molecular Weight371.53 g/mol
Exact Mass371.13
IUPAC Name1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea
SMILESCOc1cc(C(=O)NNC(=S)NCCCSC)ccc1OC(C)C
InChIInChI=1S/C16H25N3O3S2/c1-11(2)22-13-7-6-12(10-14(13)21-3)15(20)18-19-16(23)17-8-5-9-24-4/h6-7,10-11H,5,8-9H2,1-4H3,(H,18,20)(H2,17,19,23)
InChIKeyFPMYSJMPEZGNEK-UHFFFAOYSA-N
XLogP2.34
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.34
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-[(3,4-dimethoxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8625064
3-methoxy-N'-(4-methylsulfanylbenzoyl)-4-propan-2-yloxybenzohydrazide
CID 8621899
N'-acetyl-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 46656614
3-methoxy-N'-[3-(methylsulfanylmethyl)benzoyl]-4-propan-2-yloxybenzohydrazide
CID 9160771
3-methoxy-N'-(3-methylbenzoyl)-4-propan-2-yloxybenzohydrazide
CID 26655769
1-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-3-propan-2-ylthiourea
CID 7978091
N-[2-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-2-oxoethyl]-2-methylbutanamide
CID 55930339
N'-[4-(difluoromethoxy)benzoyl]-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 26655758
2,3,4-trimethoxy-N'-(3-methoxy-4-propan-2-yloxybenzoyl)benzohydrazide
CID 7972045
N-[1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55348608
3-methoxy-N'-[2-(2-methoxyphenyl)acetyl]-4-propan-2-yloxybenzohydrazide
CID 4798027
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8768211

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea (CID 8788698) is 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea is COc1cc(C(=O)NNC(=S)NCCCSC)ccc1OC(C)C.
What is the InChIKey of 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is FPMYSJMPEZGNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S2/c1-11(2)22-13-7-6-12(10-14(13)21-3)15(20)18-19-16(23)17-8-5-9-24-4/h6-7,10-11H,5,8-9H2,1-4H3,(H,18,20)(H2,17,19,23).
What are the key properties of 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea?
1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 371.53 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 8788698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).