1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea

C19H23N3O3S — CID 100723441

IUPAC1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea
SMILESCOc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=S)Nc1ccc(OC)nc1
InChIInChI=1S/C19H23N3O3S/c1-19(2)10-15(14-7-6-13(23-3)9-16(14)25-19)22-18(26)21-12-5-8-17(24-4)20-11-12/h5-9,11,15H,10H2,1-4H3,(H2,21,22,26)/t15-/m0/s1
InChIKeyKOVFJPKPORPBBN-HNNXBMFYSA-N
MW373.48 g/mol
LogP3.69
Rot. Bonds4

About 1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea

1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea (PubChem CID 100723441) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea
PubChem CID100723441
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea
SMILESCOc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=S)Nc1ccc(OC)nc1
InChIInChI=1S/C19H23N3O3S/c1-19(2)10-15(14-7-6-13(23-3)9-16(14)25-19)22-18(26)21-12-5-8-17(24-4)20-11-12/h5-9,11,15H,10H2,1-4H3,(H2,21,22,26)/t15-/m0/s1
InChIKeyKOVFJPKPORPBBN-HNNXBMFYSA-N
XLogP3.69
TPSA64.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-methoxy-3-pyridinyl)-3-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719154
1-(3,4-difluorophenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100722760
1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 133216097
1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100722464
1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100723368
1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100723168
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea
CID 100684096
1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea
CID 99997514
1-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100722579
1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720746
1-(3-methoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155109
1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133216045

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea?
The IUPAC name of 1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea (CID 100723441) is 1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea.
What is the SMILES notation for 1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea?
The canonical SMILES for 1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea is COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=S)Nc1ccc(OC)nc1.
What is the InChIKey of 1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea?
The InChIKey is KOVFJPKPORPBBN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-19(2)10-15(14-7-6-13(23-3)9-16(14)25-19)22-18(26)21-12-5-8-17(24-4)20-11-12/h5-9,11,15H,10H2,1-4H3,(H2,21,22,26)/t15-/m0/s1.
What are the key properties of 1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea?
1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea has a molecular weight of 373.48 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea is sourced from PubChem (CID 100723441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).